SCHEMBL3158754

CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1

nearest known ligand 0.45

Predicted protein targets (top 6)

	gene	UniProt	supporting neighbours	confidence
▸	ADORA2A	P29274	19/20	0.45

▸	ADORA3	P0DMS8	6/20	0.41

▸	ADORA2B	P29275	1/20	0.39

▸	ADORA1	P30542	1/20	0.39

▸	CDK1	P06493	1/20	0.39

▸	CDK5	Q00535	1/20	0.39

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
SCHEMBL3158732	1.00	ADORA2A (0.45)	ADORA2AADORA3ADORA2BADORA1CDK1
Hydrochloric Acid SCHEMBL590912	0.99	ADORA2A (0.44)	ADORA2AADORA3ADORA2BADORA1CDK1
Hydrochloric Acid SCHEMBL590913	0.99	ADORA2A (0.44)	ADORA2AADORA3ADORA2BADORA1CDK1
Hydrochloric Acid SCHEMBL589939	0.93	ADORA2A (0.43)	ADORA2AADORA3ADORA2BADORA1
Hydrochloric Acid SCHEMBL589938	0.93	ADORA2A (0.43)	ADORA2AADORA3ADORA2BADORA1
Hydrochloric Acid SCHEMBL590634	0.93	ADORA2A (0.47)	ADORA2AADORA3ADORA2BADORA1CDK1
Hydrochloric Acid SCHEMBL590633	0.93	ADORA2A (0.47)	ADORA2AADORA3ADORA2BADORA1CDK1
Hydrochloric Acid SCHEMBL3257413	0.93	ADORA2A (0.47)	ADORA2AADORA3ADORA2BADORA1CDK1
SCHEMBL591306	0.93	ADORA2A (0.43)	ADORA2AADORA3ADORA2BADORA1CDK1
Hydrochloric Acid SCHEMBL591305	0.93	ADORA2A (0.42)	ADORA2AADORA3ADORA2BADORA1CDK1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-2012759-B1	PURINE DERIVATIVES AS A2A RECEPTOR AGONISTS	NOVARTIS AG (CH)	2010-03-10	—	—	EP	disclosed